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	hartrees
Energy at 0K	-285.266031
Energy at 298.15K	-285.272532
Nuclear repulsion energy	224.106285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3177	0.22
2	A	3281	3154	0.00
3	A	3179	3055	3.97
4	A	3141	3019	8.70
5	A	3066	2947	14.70
6	A	1646	1582	29.51
7	A	1524	1465	1.65
8	A	1494	1436	38.20
9	A	1449	1393	7.73
10	A	1436	1380	21.92
11	A	1383	1329	0.80
12	A	1295	1245	2.26
13	A	1170	1124	18.43
14	A	1077	1035	11.31
15	A	1046	1005	3.35
16	A	1035	995	2.39
17	A	977	939	9.70
18	A	963	926	5.83
19	A	914	878	14.59
20	A	880	846	0.51
21	A	789	759	37.17
22	A	669	643	4.74
23	A	668	642	0.10
24	A	620	596	3.93
25	A	332	320	6.47
26	A	275	265	5.13
27	A	140	134	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.121	0.023	-0.000
H2	-2.516	0.538	-0.886
H3	-2.488	-1.009	-0.000
H4	-2.516	0.538	0.887
C5	1.480	0.567	-0.000
O6	1.365	-0.764	-0.000
N7	0.031	-1.101	0.000
C8	-0.632	0.030	-0.000
C9	0.254	1.146	0.000
H10	0.011	2.203	0.000
H11	2.493	0.954	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0987	1.0955	1.0987	3.6411	3.5735	2.4273	1.4883	2.6271	3.0490	4.7073
H2	1.0987		1.7833	1.7729	4.0926	4.1884	3.1556	2.1424	2.9710	3.1530	5.1041
H3	1.0955	1.7833		1.7833	4.2692	3.8610	2.5204	2.1271	3.4880	4.0697	5.3547
H4	1.0987	1.7729	1.7833		4.0925	4.1881	3.1552	2.1424	2.9710	3.1531	5.1040
C5	3.6411	4.0926	4.2692	4.0925		1.3358	2.2095	2.1790	1.3559	2.1984	1.0855
O6	3.5735	4.1884	3.8610	4.1881	1.3358		1.3764	2.1498	2.2102	3.2613	2.0559
N7	2.4273	3.1556	2.5204	3.1552	2.2095	1.3764		1.3117	2.2589	3.3041	3.2081
C8	1.4883	2.1424	2.1271	2.1424	2.1790	2.1498	1.3117		1.4252	2.2655	3.2597
C9	2.6271	2.9710	3.4880	2.9710	1.3559	2.2102	2.2589	1.4252		1.0838	2.2478
H10	3.0490	3.1530	4.0697	3.1531	2.1984	3.2613	3.3041	2.2655	1.0838		2.7787
H11	4.7073	5.1041	5.3547	5.1040	1.0855	2.0559	3.2081	3.2597	2.2478	2.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.068	C1	C8	C9	128.754
H2	C1	H3	108.730	H2	C1	H4	107.571
H2	C1	C8	110.922	H3	C1	H4	108.730
H3	C1	C8	109.893	H4	C1	C8	110.920
C5	O6	N7	109.098	C5	C9	C8	103.143
C5	C9	H10	128.264	O6	C5	C9	110.397
O6	C5	H11	115.841	O6	N7	C8	106.184
N7	C8	C9	111.179	C8	C9	H10	128.592
C9	C5	H11	133.763

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: B1B95/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.036
2	H	0.055
3	H	0.051
4	H	0.055
5	C	0.211
6	O	-0.143
7	N	-0.132
8	C	0.000
9	C	-0.155
10	H	-0.006
11	H	0.029

	x	y	z	Total
	-0.469	2.738	-0.000	2.778
CHELPG
AIM
ESP

	x	y	z
x	9.417	0.178	0.000
y	0.178	7.281	0.000
z	0.000	0.000	4.142

<r²>	135.814
(<r²>)^1/2	11.654

All results from a given calculation for C4H5NO (3-Methylisoxazole)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)